MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00815045

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N\N=C\c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C15H12N4O2/c20-19(21)13-7-5-12(6-8-13)18-17-10-11-9-16-15-4-2-1-3-14(11)15/h1-10,16,18H/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.349 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -4.08704	SlogP: 3.5221	Reactive groups: 0

Topological Properties
Globularity: 3.10661e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10419	Sterimol/B3: 2.53481
Sterimol/B4: 7.07643	Sterimol/L: 16.0197

Surface and Volume Properties
Accessible surface: 506.929	Positive charged surface: 234.956	Negative charged surface: 266.13	Volume: 258.875
Hydrophobic surface: 331.69	Hydrophilic surface: 175.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.